3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C24H20F3N3O4 — CID 126735388

IUPAC3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nccc(C5CCOCC5)n4)c3c2)cc1
InChIInChI=1S/C24H20F3N3O4/c25-24(26,27)33-18-4-1-15(2-5-18)17-3-6-21-19(13-17)23(30-34-21)32-14-22-28-10-7-20(29-22)16-8-11-31-12-9-16/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyIYIVTTCVXCXALN-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.66
Rot. Bonds6

About 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 126735388) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID126735388
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nccc(C5CCOCC5)n4)c3c2)cc1
InChIInChI=1S/C24H20F3N3O4/c25-24(26,27)33-18-4-1-15(2-5-18)17-3-6-21-19(13-17)23(30-34-21)32-14-22-28-10-7-20(29-22)16-8-11-31-12-9-16/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyIYIVTTCVXCXALN-UHFFFAOYSA-N
XLogP5.66
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 126735388) is 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4nccc(C5CCOCC5)n4)c3c2)cc1.
What is the InChIKey of 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is IYIVTTCVXCXALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c25-24(26,27)33-18-4-1-15(2-5-18)17-3-6-21-19(13-17)23(30-34-21)32-14-22-28-10-7-20(29-22)16-8-11-31-12-9-16/h1-7,10,13,16H,8-9,11-12,14H2.
What are the key properties of 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 471.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(oxan-4-yl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 126735388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).